3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrol-2-yl]propane-1,2-diol

C17H23NO4 — CID 57138865

IUPAC3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrol-2-yl]propane-1,2-diol
SMILESCOc1ccc(CCc2cc[nH]c2CC(O)CO)cc1OC
InChIInChI=1S/C17H23NO4/c1-21-16-6-4-12(9-17(16)22-2)3-5-13-7-8-18-15(13)10-14(20)11-19/h4,6-9,14,18-20H,3,5,10-11H2,1-2H3
InChIKeyIDIHRJTXUFJROT-UHFFFAOYSA-N
MW305.37 g/mol
LogP1.71
Rot. Bonds8

About 3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrol-2-yl]propane-1,2-diol

3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrol-2-yl]propane-1,2-diol (PubChem CID 57138865) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrol-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrol-2-yl]propane-1,2-diol
PubChem CID57138865
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrol-2-yl]propane-1,2-diol
SMILESCOc1ccc(CCc2cc[nH]c2CC(O)CO)cc1OC
InChIInChI=1S/C17H23NO4/c1-21-16-6-4-12(9-17(16)22-2)3-5-13-7-8-18-15(13)10-14(20)11-19/h4,6-9,14,18-20H,3,5,10-11H2,1-2H3
InChIKeyIDIHRJTXUFJROT-UHFFFAOYSA-N
XLogP1.71
TPSA74.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrol-2-yl]propane-1,2-diol?
The IUPAC name of 3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrol-2-yl]propane-1,2-diol (CID 57138865) is 3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrol-2-yl]propane-1,2-diol.
What is the SMILES notation for 3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrol-2-yl]propane-1,2-diol?
The canonical SMILES for 3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrol-2-yl]propane-1,2-diol is COc1ccc(CCc2cc[nH]c2CC(O)CO)cc1OC.
What is the InChIKey of 3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrol-2-yl]propane-1,2-diol?
The InChIKey is IDIHRJTXUFJROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-21-16-6-4-12(9-17(16)22-2)3-5-13-7-8-18-15(13)10-14(20)11-19/h4,6-9,14,18-20H,3,5,10-11H2,1-2H3.
What are the key properties of 3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrol-2-yl]propane-1,2-diol?
3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrol-2-yl]propane-1,2-diol has a molecular weight of 305.37 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrol-2-yl]propane-1,2-diol is sourced from PubChem (CID 57138865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).